Thermodynamic Research on Pyrolysis Mechanism of Carbon Matrix Precursor Ethylbenzene Used for Carbon/Carbon Material

Chinese Journal of Organic Chemistry ›› 2004, Vol. 24 ›› Issue (9): 1075-1081. Previous Articles Next Articles

碳/碳复合材料碳源化合物乙苯热裂解机理的热力学研究

崔彦斌^a, 王惠^*,a, 冉新权^a, 文振翼^b, 史启祯^a

^a西北大学化学系陕西省物理无机化学重点实验室西安 710069;
^b西北大学现代物理研究所陕西省物理无机化学重点实验室西安 710069

收稿日期:2003-11-17 修回日期:2004-03-20 接受日期:2004-04-12 发布日期:2022-09-20
基金资助:
陕西省自然科学基金(No. 2001H03)和陕西省重大产业化培育基金(No. 01ZC04)资助项目.

Thermodynamic Research on Pyrolysis Mechanism of Carbon Matrix Precursor Ethylbenzene Used for Carbon/Carbon Material

CUI Yan-Bin^a, WANG Hui^*,a, RAN Xin-Quan^a, WEN,Zhen-Yi^b, SHI Qi-Zhen^a

^aDepartment of Chemistry, Key Laboratory of Physico-Inorganic Chemistryof Shanxi Province, Northwest University, Xi'an 710069;
^bInstitute of Modern Physics, Key Laboratory of Physico-Inorganic Chemistry of Shanxi Province, Northwest University, Xi'an 710069

Received:2003-11-17 Revised:2004-03-20 Accepted:2004-04-12 Published:2022-09-20
Contact: * E-mail: huiwang@nwu.edu.cn

Abstract

In this paper, the pyrolysis mechanism of the carbon matrix precursor ethylbenzene used for carbon/carbon material was investigated by density functional theory at the UB3LYP/6-31G^* level of Gaussian 03 package. The equilibrium geometries of the reactants and products were optimized and the standard thermodynamic parameters in different temperature ranges (298～1573 K) werecalculated. The calculations show that, in 298～1573 K, the reaction path producing cresyl and methyl is the major reaction path. At low temperature, the ratioof forming phenylethyl (dehydrogenation at α-position) is larger than that of forming phenyl in pyrolysis reaction. At high temperature (about 823 K), the ratio of forming phenyl is larger than that of forming phenylethyl.

Key words: carbon/carbon composite, ethylbenzene, pyrolysis mechanism

Cite this article

CUI Yan-Bin, WANG Hui, RAN Xin-Quan, WEN,Zhen-Yi, SHI Qi-Zhen. Thermodynamic Research on Pyrolysis Mechanism of Carbon Matrix Precursor Ethylbenzene Used for Carbon/Carbon Material[J]. Chinese Journal of Organic Chemistry, 2004, 24(9): 1075-1081.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

share this article

References

1 Park, S. J.; Cho, M. S. Carbon 2000, 38, 1053.
2 László, K.; Bóta, A.; Dékány, I. Carbon 2003, 41, 1205.
3 Rodríguez-Mirasol, J.; Thrower, P. A.; Radovic, L. R. Carbon 1995, 33(4), 545.
4 Ma, C.-C. M.; Lin, J.-M.; Chang, W.-C.; Ko, T.-H. Carbon 2002, 40, 977.
5 Gajiwala, H. M.; Vaidya, U. K.; Sodah, S. A.; Jeelani, S. Carbon 1998, 36(7～8), 903.
6 Savage, G. Carbon-Carbon Composites, Published by Chapman &Hall, 2～6, Boundary Row, London, 1993, p. 357.
7 Bruneton, E.; Nancy, B.; Oberlin, A. Carbon 1997, 35(10), 1593.
8 Wang, H.; Yang, H.-F.; Ran, X.-Q.; Shi, Q.-Z.; Wen, Z.-Y. J. Mol. Struct. Theochem. 2002, 581,187.
9 Yang, H.-F.; Wang, H.; Ran, X.-Q.; Shi, Q.-Z.; Wen, Z.-Y. J. Mol. Struct. Theochem. 2002, 618, 209.
10 Wang, H.; Yang, H.-F.; Zhai, G.-H.; Wen, Z.-Y.; Ran, X.-Q.; Shi, Q.-Z. Acta Chim. Sinica 2001, 59, 17 (in Chinese).
(王惠, 杨海峰, 翟高红, 文振翼, 冉新权, 史启祯, 化学学报, 2001, 59, 17.)
11 Wang, H.-X.; Peng, Q.-J.; Luo, D.-M.; Zen, Y. Acta Chim. Sinica2003, 61, 1577 (in Chinese).
(王辉宪, 彭清静, 罗明道, 曾跃, 化学学报,2003, 61, 1577.)
12 Li, M.; Shen, W.; Tang, D.-Y. Acta Chim. Sinica 2003, 61, 1251 (in Chinese).
(李明, 申伟, 唐典勇, 化学学报, 2003, 61, 1251.)
13 Badger, G. M.; Kimber, R. W. L. J. Chem. Soc. 1961, 3407.
14 Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.;Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.;Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghhavachari, K.; Forsman, J. B.; Cioslowski, J.; Ortize, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith,T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe,M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, Gaussian,Inc., Pittsburgh, PA, 2003.
15 Frisch, A.; Frisch, M. J. Gaussian 03 User's Reference,Gaussian, Inc., Pittsburgh, PA, 2003.
16 David, R. L. CRC Handbook of Chemistry and Physics, 58th ed., 1977～1978, F-238.
17 Dean, J. A. Lange's Handbook of Chemistry, 15th ed., 1999, pp. 4～36.
18 Yuan, L.-B. Organic Chemistry, Higher Education Press, Beijing, 2001, p. 156 (in Chinese).
(袁履冰, 有机化学, 高等教育出版社, 北京, 2001, p. 156.)

[1]	Lin Ling, Jian Wang, Jing Li, Yuxue Li, Long Lu. Broken-Symmetry Density Functional Theory Study on Pyrolysis Mechanisms of 3-Nitro-1,2,4-triazol-5-one (NTO) [J]. Chinese Journal of Organic Chemistry, 2023, 43(1): 285-294.
[2]	WANG Bo-Zhou*^,a,LAI Wei-Peng^a,LIU Qian^a,LIAN Peng^a,XUE Yong-Qiang^b. Synthesis, Characterization and Quantum Chemistry Study on 3,6-Bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine [J]. Chin. J. Org. Chem., 2008, 28(03): 422-427.
[3]	XU Xiao-Juan^1,2,XIAO He-Ming*^,1, JU Xue-Hai,GONG Xue-Dong². Theoretical Study on Pyrolysis Mechanism forε-Hexanitrohexaazaisowurtzitane [J]. Chin. J. Org. Chem., 2005, 25(05): 536-539.
[4]	Xu Shansheng;Yuan Fang;He Shuangsheng;Wang Baiquan;Zhou Xiuzhong;Zou Fenglou;Li Yang. Syntheses and catalytic ethylene polymerization of phenyl- substituted cyclopentadienyl zirconocene complexes [J]. Chin. J. Org. Chem., 2003, 23(2): 187-191.
[5]	Yang Fafu;Guo Hongyu;Huang Qiufeng;Chen Yuanyin. Syntheses of a New Type of Calix[4]crown and Calix[6]crown Containing Ester and Amido Groups [J]. Chin. J. Org. Chem., 2003, 23(12): 1435-1437.
[6]	Kan Xianwen;Tao Haisheng;Du Jun;Zhou Yunyou;Fang Bin. Synthesis of Three Methylbenzaldehydes from Dimethylbenzene by Indirect Electrooxidation under Ultrasound Irradiation [J]. Chin. J. Org. Chem., 2003, 23(11): 1282-1285.
[7]	Luo Yunfu;Li Yuanchao. Asymmetric synthesis of chiral vicinal diol (2s,3r)-1,2,3- butanetriol-1-p-methylbenzensulfonate [J]. Chin. J. Org. Chem., 2002, 22(4): 262-264.
[8]	Yang Fafu;Chen Yuanyin;Lin Shen. Syntheses and characterization of mono-substituted calix [6] arenes derivatives [J]. Chin. J. Org. Chem., 2002, 22(10): 746-749.
[9]	Zheng Yunhong;Xia Yi;Yang Zhengyu;Zhang Qian;Chen Ying;Xia Peng. Synthesis of 8,9-dihydro-2H-pyrano-[5,6-g] quinolin-2- one derivatives [J]. Chin. J. Org. Chem., 2001, 21(3): 231-234.
[10]	Chen Lin;Bao Jiquan;Yao Zipeng. Friedel - crafts reaction of N - ( 2- chloroethyl) benzaldimine [J]. Chin. J. Org. Chem., 2000, 20(2): 255-257.
[11]	Shi Hongchang. Synthesis of tetrahydrocarbazoles by Diels-Alder reaction [J]. Chin. J. Org. Chem., 1998, 18(6): 567-571.
[12]	Rong Guobin;WANG Bi;Ma Rujian. The reactions of N-trimethylsilyl-p-toluenesulfonamide with tosylates [J]. Chin. J. Org. Chem., 1998, 18(5): 478-480.
[13]	WANG QINGWEN;SUN CAIYING;SUI SHUJUAN;LIU ZHIMING;ZHANG XUEMING;LIU YANCHUN. Synthesis of 3,3-bis[1,1-bis(4-disubstituted aminophenyl) ethylen-2-yl]-4,5,6,7-tetrachlorophthalides [J]. Chin. J. Org. Chem., 1998, 18(2): 175-179.
[14]	REN WEIHENG;DING ZHIGANG;SONG FAJUN;HONG SHENGZHI;LIU KANGCHAO. Synthesis of succinodehydrogenase by β-Cyclodextrin [J]. Chin. J. Org. Chem., 1998, 18(1): 66-70.
[15]	XU CUILIAN;CHEN ZHENCHU;YANG YUFENG. Synthesis of 5-alkyl-5-tosyloxyl-isopropylidene malonate [J]. Chin. J. Org. Chem., 1997, 17(5): 474-477.

碳/碳复合材料碳源化合物乙苯热裂解机理的热力学研究

Thermodynamic Research on Pyrolysis Mechanism of Carbon Matrix Precursor Ethylbenzene Used for Carbon/Carbon Material

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments